2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid

C14H19BrN4O3 — CID 69364549

IUPAC2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(Br)cn2)CCCN1C(=O)O
InChIInChI=1S/C14H19BrN4O3/c1-10(20)14(16-2)9-18(6-3-7-19(14)13(21)22)12-5-4-11(15)8-17-12/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,21,22)
InChIKeyYVQXBVWGRPDTSZ-UHFFFAOYSA-N
MW371.24 g/mol
LogP1.54
Rot. Bonds3

About 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid

2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid (PubChem CID 69364549) has the molecular formula C14H19BrN4O3 and a molecular weight of 371.24 g/mol. Its IUPAC name is 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid
PubChem CID69364549
Molecular FormulaC14H19BrN4O3
Molecular Weight371.24 g/mol
Exact Mass370.06
IUPAC Name2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(Br)cn2)CCCN1C(=O)O
InChIInChI=1S/C14H19BrN4O3/c1-10(20)14(16-2)9-18(6-3-7-19(14)13(21)22)12-5-4-11(15)8-17-12/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,21,22)
InChIKeyYVQXBVWGRPDTSZ-UHFFFAOYSA-N
XLogP1.54
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-pyridinyl)azocane
CID 55137358
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
1-(5-bromo-2-pyridinyl)-4-methyl-1,4-diazepane
CID 59292213
4-(5-bromo-2-pyridinyl)-2,2-dimethylmorpholine
CID 61375097
5-bromo-2-(4,4-diethylpiperidin-1-yl)pyridine
CID 63464475
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
CID 69366929
methyl 2-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-2-methylpropanoate
CID 133444478
1-(5-bromo-2-pyridinyl)-4-methylazepane
CID 55249997
N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]acetamide
CID 146241785
4-(azetidin-1-ylmethyl)-1-(5-bromo-2-pyridinyl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 164854647
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
CID 91886723

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid (CID 69364549) is 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid is CNC1(C(C)=O)CN(c2ccc(Br)cn2)CCCN1C(=O)O.
What is the InChIKey of 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid?
The InChIKey is YVQXBVWGRPDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O3/c1-10(20)14(16-2)9-18(6-3-7-19(14)13(21)22)12-5-4-11(15)8-17-12/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid?
2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid has a molecular weight of 371.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(5-bromo-2-pyridinyl)-2-(methylamino)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 69364549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).